Structural properties of GeTe atT=0

The equilibrium lattice parameters, bulk modulus, shear elastic constant C₄₄, and cohesive energy of GeTe are calculated with use of the ab initio scalar relativistic pseudopotential in the local-density approximation. The convergence of the structural properties in basis-set size and Brillouin-zone averaging is discussed. For the rocksalt structure, valence charge densities and the band structure are presented. For the rhombohedral structure, the band structure is presented and the shear deformation potential is calculated. Good agreement of calculated quantities with available experimental results is obtained.